5-(1,4-dioxan-2-ylmethyl)-5,6-dihydrophenanthridin-6-one

• ChemBase编号: 643445
• 分子式: C18H17NO3
• 平均质量: 295.33248
• 单一同位素质量: 295.12084341
• SMILES: n1(c(=O)c2c(c3c1cccc3)cccc2)CC1OCCOC1
• Canonical SMILES: O=c1n(CC2OCCOC2)c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H17NO3/c20-18-16-7-2-1-5-14(16)15-6-3-4-8-17(15)19(18)11-13-12-21-9-10-22-13/h1-8,13H,9-12H2
• InChIKey: XVLZIECDUPWWIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1,4-dioxan-2-ylmethyl)-5,6-dihydrophenanthridin-6-one
• IUPAC传统名: 5-(1,4-dioxan-2-ylmethyl)phenanthridin-6-one
• 别名: 5-(1,4-dioxan-2-ylmethyl)phenanthridin-6(5H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3974674
• LogD (pH = 7.4): 2.3974674
• Log P: 2.3974674
• 摩尔折射率: 83.5738 cm^3
• 极化性: 33.43221 Å^3
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.26
• LOG S: -4.39
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2